Nitrothal-Isopropyl
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Basic Info
| Common Name | Nitrothal-Isopropyl(F05825) |
| 2D Structure | |
| FRCD ID | F05825 |
| CAS Number | 10552-74-6 |
| PubChem CID | 43704 |
| Formula | C14H17NO6 |
| IUPAC Name | dipropan-2-yl 5-nitrobenzene-1,3-dicarboxylate |
| InChI Key | VJAWBEFMCIINFU-UHFFFAOYSA-N |
| InChI | InChI=1S/C14H17NO6/c1-8(2)20-13(16)10-5-11(14(17)21-9(3)4)7-12(6-10)15(18)19/h5-9H,1-4H3 |
| Canonical SMILES | CC(C)OC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OC(C)C |
| Isomeric SMILES | CC(C)OC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OC(C)C |
| Synonyms |
Diisopropyl 5-nitroisophthalate
Nitrothale-isopropyl [French]
Nitrothal-isopropyl
Nitrothale-isopropyl
10552-74-6
UNII-U6ZG3TTM2S
Nitrothal-isopropyl [BSI:ISO]
EINECS 234-139-5
U6ZG3TTM2S
Bis(1-methylethyl) 5-nitro-1,3-benzenedicarboxylate
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Phthalic acid and derivatives - Phthalate esters |
| Direct Parent | m-Phthalate esters |
| Alternative Parents |
|
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Meta-phthalic acid ester - Meta_phthalic_acid - Nitrobenzoate - Benzoate ester - Nitrobenzene - Nitroaromatic compound - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-dicarboxylic acid skeleton. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 295.291 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Complexity | 371 |
| Monoisotopic Mass | 295.106 |
| Exact Mass | 295.106 |
| XLogP | 3.1 |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Apple | Japan | 1ppm | |||
| Strawberries (Other Than Wild) | Belgium | 0.1mg/kg | |||
| Grape | Austria | 0. 5mg/kg | |||
| Vegetable | Austria | 0.1mg/kg | |||
| Fruit | Austria | 0.10mg/kg | |||
| Apples | Australia | 1mg/kg | |||
| Apple | Italy | 0. 5mg/kg | |||
| Grape | Italy | 0. 5mg/kg | |||
| Vegetables | Germany | 0.1mg/kg | |||
| Fruit | Germany | 0.10mg/kg |